2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BFO4 — CID 167697714

IUPAC2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC=Cc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C16H22BFO4/c1-15(2)16(3,4)22-17(21-15)11-9-13(18)12(7-8-19-5)14(10-11)20-6/h7-10H,1-6H3
InChIKeyOIKOEKNORHNUCH-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.75
Rot. Bonds4

About 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167697714) has the molecular formula C16H22BFO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167697714
Molecular FormulaC16H22BFO4
Molecular Weight308.16 g/mol
Exact Mass308.16
IUPAC Name2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC=Cc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C16H22BFO4/c1-15(2)16(3,4)22-17(21-15)11-9-13(18)12(7-8-19-5)14(10-11)20-6/h7-10H,1-6H3
InChIKeyOIKOEKNORHNUCH-UHFFFAOYSA-N
XLogP2.75
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
CID 164719700
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
N-cyclopropyl-2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166009677
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171772584
2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 171469803

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167697714) is 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC=Cc1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1OC.
What is the InChIKey of 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is OIKOEKNORHNUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO4/c1-15(2)16(3,4)22-17(21-15)11-9-13(18)12(7-8-19-5)14(10-11)20-6/h7-10H,1-6H3.
What are the key properties of 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 308.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167697714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).